GENERAL INFO

Title: 000192706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1089.21025259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9312 0.6385 1.0440 2.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6683 -136.6351 -150.6339 7.8252 0.3190 -3.1710

JOB |

Energies

Energy Value Units
SCF Done: -1089.21019669 Eh
Zero-point correction 0.392235 Eh
Thermal correction to Energy 0.415421 Eh
Thermal correction to Enthalpy 0.416365 Eh
Thermal correction to Gibbs Free Energy 0.337749 Eh
Sum of electronic and zero-point Energies -1088.817962 Eh
Sum of electronic and thermal Energies -1088.794776 Eh
Sum of electronic and thermal Enthalpies -1088.793832 Eh
Sum of electronic and thermal Free Energies -1088.872448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8980 0.3278 1.2307 2.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6739 -135.4881 -151.2868 8.0578 0.9976 0.1013

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